2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile

C24H17N3S2 — CID 11718538

IUPAC2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESCN(C)c1ccc(-c2sc(-c3ccc(C=C(C#N)C#N)s3)c3ccccc23)cc1
InChIInChI=1S/C24H17N3S2/c1-27(2)18-9-7-17(8-10-18)23-20-5-3-4-6-21(20)24(29-23)22-12-11-19(28-22)13-16(14-25)15-26/h3-13H,1-2H3
InChIKeyYTICKEWEXAVZKY-UHFFFAOYSA-N
MW411.56 g/mol
LogP6.79
Rot. Bonds4

About 2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile

2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 11718538) has the molecular formula C24H17N3S2 and a molecular weight of 411.56 g/mol. Its IUPAC name is 2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile
PubChem CID11718538
Molecular FormulaC24H17N3S2
Molecular Weight411.56 g/mol
Exact Mass411.09
IUPAC Name2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESCN(C)c1ccc(-c2sc(-c3ccc(C=C(C#N)C#N)s3)c3ccccc23)cc1
InChIInChI=1S/C24H17N3S2/c1-27(2)18-9-7-17(8-10-18)23-20-5-3-4-6-21(20)24(29-23)22-12-11-19(28-22)13-16(14-25)15-26/h3-13H,1-2H3
InChIKeyYTICKEWEXAVZKY-UHFFFAOYSA-N
XLogP6.79
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.56
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile (CID 11718538) is 2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile is CN(C)c1ccc(-c2sc(-c3ccc(C=C(C#N)C#N)s3)c3ccccc23)cc1.
What is the InChIKey of 2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is YTICKEWEXAVZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3S2/c1-27(2)18-9-7-17(8-10-18)23-20-5-3-4-6-21(20)24(29-23)22-12-11-19(28-22)13-16(14-25)15-26/h3-13H,1-2H3.
What are the key properties of 2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile?
2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 411.56 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 11718538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).